2-(4-methylphenyl)-5-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyrimidin-4-ol

• ChemBase编号: 591894
• 分子式: C22H25N5O2
• 平均质量: 391.4662
• 单一同位素质量: 391.20082507
• SMILES: C(=O)(c1c(nc(nc1)c1ccc(cc1)C)O)N1C(CCn2nccc2)CCCC1
• Canonical SMILES: Cc1ccc(cc1)c1ncc(c(n1)O)C(=O)N1CCCCC1CCn1cccn1
• InChI: InChI=1S/C22H25N5O2/c1-16-6-8-17(9-7-16)20-23-15-19(21(28)25-20)22(29)27-13-3-2-5-18(27)10-14-26-12-4-11-24-26/h4,6-9,11-12,15,18H,2-3,5,10,13-14H2,1H3,(H,23,25,28)
• InChIKey: KTQNMWZVPCSRLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methylphenyl)-5-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyrimidin-4-ol
• IUPAC传统名: 2-(4-methylphenyl)-5-{2-[2-(pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyrimidin-4-ol
• 别名: 2-(4-methylphenyl)-5-({2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}carbonyl)pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.784581
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.2100334
• LogD (pH = 7.4): 4.209997
• Log P: 4.210173
• 摩尔折射率: 134.0108 cm^3
• 极化性: 42.587055 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.93
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5